(octadecanoylamino) (Z)-octadec-9-enoate

C36H69NO3 — CID 88515409

IUPAC(octadecanoylamino) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ONC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-40-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-34H2,1-2H3,(H,37,38)/b20-18-
InChIKeyMZPYQKQACXWNAA-ZZEZOPTASA-N
MW563.95 g/mol
LogP11.86
Rot. Bonds31

About (octadecanoylamino) (Z)-octadec-9-enoate

(octadecanoylamino) (Z)-octadec-9-enoate (PubChem CID 88515409) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is (octadecanoylamino) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(octadecanoylamino) (Z)-octadec-9-enoate
PubChem CID88515409
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC Name(octadecanoylamino) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ONC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-40-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-34H2,1-2H3,(H,37,38)/b20-18-
InChIKeyMZPYQKQACXWNAA-ZZEZOPTASA-N
XLogP11.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
CID 173298911
(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87521566
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
ethyl octadec-8-enoate
CID 71350628

Frequently Asked Questions

What is the IUPAC name of (octadecanoylamino) (Z)-octadec-9-enoate?
The IUPAC name of (octadecanoylamino) (Z)-octadec-9-enoate (CID 88515409) is (octadecanoylamino) (Z)-octadec-9-enoate.
What is the SMILES notation for (octadecanoylamino) (Z)-octadec-9-enoate?
The canonical SMILES for (octadecanoylamino) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)ONC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (octadecanoylamino) (Z)-octadec-9-enoate?
The InChIKey is MZPYQKQACXWNAA-ZZEZOPTASA-N. The full InChI is InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-40-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-34H2,1-2H3,(H,37,38)/b20-18-.
What are the key properties of (octadecanoylamino) (Z)-octadec-9-enoate?
(octadecanoylamino) (Z)-octadec-9-enoate has a molecular weight of 563.95 g/mol, XLogP of 11.86, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (octadecanoylamino) (Z)-octadec-9-enoate is sourced from PubChem (CID 88515409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).